FMO DATABASE

FMODB ID: MN6QZ

Calculation Name: 2Q1K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q1K

Chain ID: A

ChEMBL ID:

UniProt ID: Q1EHA4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-251006.724405
FMO2-HF: Nuclear repulsion	230278.687123
FMO2-HF: Total energy	-20728.037282
FMO2-MP2: Total energy	-20789.183626

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:14:PRO)

Summations of interaction energy for fragment #1(A:14:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.303	2.671	0.64	-1.804	-3.81	-0.001

Interaction energy analysis for fragmet #1(A:14:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	16	PHE	0	0.037	0.022	2.847	-2.388	0.033	0.222	-1.063	-1.580	0.000
4	A	17	ALA	0	0.046	0.020	2.473	-0.790	0.651	0.377	-0.543	-1.275	-0.001
5	A	18	ARG	1	0.931	0.968	4.200	0.824	1.109	-0.001	-0.053	-0.231	0.000
6	A	19	GLU	-1	-0.863	-0.919	5.947	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	20	LEU	0	0.027	0.007	7.638	0.185	0.185	0.000	0.000	0.000	0.000
8	A	21	HIS	0	0.008	0.008	8.087	0.160	0.160	0.000	0.000	0.000	0.000
9	A	22	ALA	0	0.046	0.020	9.714	0.153	0.153	0.000	0.000	0.000	0.000
10	A	23	GLN	0	-0.054	-0.043	11.995	0.124	0.124	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.004	0.007	11.754	0.065	0.065	0.000	0.000	0.000	0.000
12	A	25	VAL	0	-0.019	-0.020	13.368	0.065	0.065	0.000	0.000	0.000	0.000
13	A	26	GLN	0	-0.033	-0.014	15.769	0.056	0.056	0.000	0.000	0.000	0.000
14	A	27	ALA	0	0.041	0.030	17.677	0.030	0.030	0.000	0.000	0.000	0.000
15	A	28	LEU	0	0.021	-0.005	17.809	0.030	0.030	0.000	0.000	0.000	0.000
16	A	29	GLY	0	-0.015	-0.002	19.998	0.027	0.027	0.000	0.000	0.000	0.000
17	A	30	ASP	-1	-0.857	-0.916	21.901	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	31	VAL	0	0.011	0.018	23.093	0.017	0.017	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.927	0.960	20.159	0.145	0.145	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.847	0.900	22.989	0.132	0.132	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.806	0.898	27.679	0.088	0.088	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.024	0.012	26.921	0.009	0.009	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.024	-0.005	29.419	0.007	0.007	0.000	0.000	0.000	0.000
24	A	37	ARG	1	0.896	0.951	32.221	0.077	0.077	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.025	0.037	34.250	0.003	0.003	0.000	0.000	0.000	0.000
26	A	39	GLY	0	0.012	0.003	35.819	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	40	THR	0	0.017	-0.011	37.854	0.002	0.002	0.000	0.000	0.000	0.000
28	A	41	GLN	0	0.065	0.014	36.963	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	42	GLN	0	0.028	0.035	35.699	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	43	GLN	0	0.047	0.031	34.303	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	44	TYR	0	0.016	0.016	32.276	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	45	GLN	0	0.015	0.012	30.989	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	46	GLN	0	-0.028	-0.022	30.094	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	47	TRP	0	0.017	-0.005	26.241	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	48	GLN	0	-0.017	-0.016	26.441	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	49	GLN	0	0.028	0.028	25.557	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.932	-0.968	23.724	-0.197	-0.197	0.000	0.000	0.000	0.000
38	A	51	ALA	0	-0.045	-0.022	21.949	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.867	-0.935	20.829	-0.144	-0.144	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.016	-0.004	20.498	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	54	ILE	0	-0.010	-0.013	16.855	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	55	GLU	-1	-0.880	-0.952	16.147	-0.196	-0.196	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.015	0.002	16.306	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	57	GLY	0	0.015	0.008	14.143	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	58	MET	0	-0.053	-0.024	11.930	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	59	ASN	0	-0.032	-0.019	11.516	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	60	ILE	0	0.038	0.031	10.667	0.015	0.015	0.000	0.000	0.000	0.000
48	A	61	ILE	0	0.007	0.005	6.616	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.829	-0.899	6.929	-0.556	-0.556	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.798	0.888	8.814	0.385	0.385	0.000	0.000	0.000	0.000
51	A	64	ILE	0	-0.032	0.011	4.650	-0.017	0.045	-0.001	-0.004	-0.056	0.000
52	A	65	LYS	1	0.747	0.860	3.010	-0.028	0.737	0.043	-0.141	-0.668	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:PRO)